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- PDB-7y8x: Crystal structure of AlbEF homolog from Quasibacillus thermotoler... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7y8x

Title

Crystal structure of AlbEF homolog from Quasibacillus thermotolerans in complex with Ni(II)

Components

AlbE homolog
AlbF homolog

Keywords

HYDROLASE / Subtilosin Biosynthesis / M16B Metalloprotease / Macrocyclase

Function / homology

NICKEL (II) ION / PHOSPHATE ION / : / :

Function and homology information

Biological species

Quasibacillus thermotolerans (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 Å

Authors

Ishida, K. / Nakamura, A. / Kojima, S.

Funding support

1items

Citation

Journal: Structure / Year: 2022
Title: Crystal structure of the AlbEF complex involved in subtilosin A biosynthesis.
Authors: Ishida, K. / Nakamura, A. / Kojima, S.

History

Deposition	Jun 24, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Oct 12, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jan 11, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7y8x.cif.gz	390.4 KB	Display	PDBx/mmCIF format
PDB format	pdb7y8x.ent.gz	265.7 KB	Display	PDB format
PDBx/mmJSON format	7y8x.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/y8/7y8x ftp://data.pdbj.org/pub/pdb/validation_reports/y8/7y8x	HTTPS FTP

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Related structure data

Related structure data	7y8uSC 7y8vC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

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Assembly

Deposited unit

E: AlbE homolog

F: AlbF homolog

hetero molecules

89.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	136.382, 136.382, 118.440
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	152
Space group name H-M	P3₁21
Space group name Hall	P3₁2"
Symmetry operation	#1: x,y,z #2: -y,x-y,z+1/3 #3: -x+y,-x,z+2/3 #4: x-y,-y,-z+2/3 #5: -x,-x+y,-z+1/3 #6: y,x,-z

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Components

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Protein , 2 types, 2 molecules EF

#1: Protein	AlbE homolog Mass: 45754.953 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Quasibacillus thermotolerans (bacteria) Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A837GIQ1
#2: Protein	AlbF homolog Mass: 42629.371 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Quasibacillus thermotolerans (bacteria) Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A837GEN5

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Non-polymers , 4 types, 98 molecules

#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: PO₄
#4: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ni
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 7 / Source method: isolated from a natural source / Formula: C₂H₆O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 80 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experimental details

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.6 Å³/Da / Density % sol: 65.86 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6 / Details: sodium/potassium phosphate

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Data collection

Diffraction	Mean temperature: 95 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NW12A / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS3 S 2M / Detector: PIXEL / Date: Jun 23, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.25→44.71 Å / Num. obs: 60598 / % possible obs: 99.9 % / Redundancy: 20.4 % / B_iso Wilson estimate: 47.64 Å² / CC_1/2: 1 / R_merge(I) obs: 0.049 / R_pim(I) all: 0.011 / R_rim(I) all: 0.05 / Net I/σ(I): 40.5
Reflection shell	Resolution: 2.25→2.31 Å / Redundancy: 21.3 % / R_merge(I) obs: 0.638 / Mean I/σ(I) obs: 6.3 / Num. unique obs: 4435 / CC_1/2: 0.976 / R_pim(I) all: 0.14 / R_rim(I) all: 0.653 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS	20171218	data reduction
Aimless	0.7.1	data scaling
MOLREP	11.6.03	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7Y8U

7y8u

Resolution: 2.25→44.71 Å / SU ML: 0.2386 / Cross valid method: FREE R-VALUE / σ(F): 1.3 / Phase error: 24.1925
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2332	2881	4.76 %
R_work	0.2	57672	-
obs	0.2015	60553	99.86 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 77.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.25→44.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5883	0	79	80	6042

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0019	6083
X-RAY DIFFRACTION	f_angle_d	0.4121	8201
X-RAY DIFFRACTION	f_chiral_restr	0.0395	907
X-RAY DIFFRACTION	f_plane_restr	0.0028	1032
X-RAY DIFFRACTION	f_dihedral_angle_d	11.7608	2240

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.25-2.29	0.2534	151	0.2537	2705	X-RAY DIFFRACTION	99.37
2.29-2.33	0.2509	114	0.2335	2714	X-RAY DIFFRACTION	99.82
2.33-2.37	0.2464	133	0.2329	2718	X-RAY DIFFRACTION	99.69
2.37-2.41	0.2652	150	0.2263	2706	X-RAY DIFFRACTION	99.79
2.41-2.46	0.2299	101	0.2293	2758	X-RAY DIFFRACTION	99.86
2.46-2.52	0.2449	149	0.2244	2727	X-RAY DIFFRACTION	99.9
2.52-2.58	0.2625	156	0.2311	2699	X-RAY DIFFRACTION	99.86
2.58-2.64	0.2719	172	0.2467	2658	X-RAY DIFFRACTION	99.79
2.64-2.71	0.2673	154	0.2451	2705	X-RAY DIFFRACTION	99.72
2.71-2.79	0.2889	122	0.2576	2748	X-RAY DIFFRACTION	99.79
2.79-2.88	0.311	129	0.2458	2752	X-RAY DIFFRACTION	99.93
2.88-2.98	0.2771	108	0.2396	2749	X-RAY DIFFRACTION	99.93
2.98-3.1	0.2608	124	0.2248	2770	X-RAY DIFFRACTION	100
3.1-3.24	0.287	144	0.2272	2719	X-RAY DIFFRACTION	99.93
3.24-3.42	0.2294	138	0.2187	2764	X-RAY DIFFRACTION	99.9
3.42-3.63	0.2795	146	0.1952	2723	X-RAY DIFFRACTION	99.93
3.63-3.91	0.2199	95	0.1902	2807	X-RAY DIFFRACTION	100
3.91-4.3	0.2066	159	0.176	2759	X-RAY DIFFRACTION	99.97
4.3-4.92	0.1921	130	0.148	2784	X-RAY DIFFRACTION	100
4.93-6.2	0.2186	153	0.1949	2811	X-RAY DIFFRACTION	100
6.2-44.71	0.1965	153	0.1798	2896	X-RAY DIFFRACTION	99.84

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	6.61543828006	-3.5289755445	-2.93761400349	3.60301133009	5.0468433214	8.31353096114	0.43809693448	-0.785946902973	0.554488451306	0.981616234607	-0.102647942785	-0.444819411346	-0.726856761205	0.17709998156	-0.359342691854	0.906850158422	0.0135650518478	-0.0591515827399	0.738792619412	0.0257495329896	0.459446941556	70.8608191856	1.86309458576	36.9281947874
2	6.81925254993	5.07856192314	-3.9878692825	4.01272417951	-1.80703904711	8.26360325872	-1.14638448479	-0.406043911386	-1.27144477363	-0.596168499818	1.00049813753	-0.50415606545	0.688470212745	1.36755381467	0.05838747813	0.547103045615	0.0994076917725	0.164392022141	0.441022231079	-0.0510231719462	0.643562064165	75.8372873251	-9.26347355262	24.6696018918
3	5.89916947966	1.76044259475	3.79010900272	8.79057379644	-0.895528131656	7.2084445504	0.3560135542	-0.152742160974	1.24488117767	-0.578102341139	-0.320778054325	-0.113863018017	-0.867217692317	-0.0648102412266	0.0011762359987	0.622754118651	-0.00133826476589	0.13941960621	0.191290831468	-0.0270611901109	0.360434056147	69.1459817525	5.11487421244	24.3793256421
4	7.17441520212	3.02560926494	-4.88470797135	5.5672038623	-3.76714748331	9.49987709407	-0.291456625155	-1.14794688574	0.239559813752	1.0918075185	2.30014398717	3.77285837555	-0.250852158413	-1.38027537086	-1.92059496256	1.03843993277	0.0684737493596	0.158850198021	0.840150557056	0.383495284991	1.88355066243	49.6139582219	12.5395314287	17.788047541
5	5.85983854612	-1.19439876642	1.97631888081	5.37710384354	-1.57646324574	4.515258761	-0.293277459025	0.823292864564	0.0848623997001	-1.11035913852	0.190973735235	0.181517781767	0.0342948497158	-0.0667641042977	0.104583414384	0.945345155716	-0.158071886992	-0.0621677574064	0.463222124884	0.0853776443195	0.420118142296	65.5260428973	11.9083276868	9.45094822216
6	3.97477159848	-5.49729186874	-0.872317355177	8.56452904835	-1.08131638126	5.26955982717	-0.225090467282	1.18422491322	-0.173788955492	-0.994986158961	0.0362941190693	-0.206306700336	0.0228820044705	0.31326588487	0.229484440666	0.861289343861	-0.223783977044	0.0820119037754	0.514008347212	0.0456320883383	0.482074900668	72.2214932558	4.70649443839	14.4515314587
7	7.56979215875	4.54369037326	-3.29430856541	9.89360326963	-1.43555608287	5.77145382299	-0.323615102501	0.506729697124	0.500145271439	-0.190805496133	0.147286309919	1.47960409255	-0.634165904839	-1.13764691337	0.164608872546	0.684942465067	-0.0711326287719	-0.209971772871	0.876053317378	0.188651779662	0.953634913189	52.1902177375	4.1550612761	21.4819232495
8	2.25818021603	-3.06552935099	-0.781811056496	4.21316091988	0.949641616455	1.99955732267	-0.544227483118	0.585107378323	-0.132149053422	0.0362679298338	0.160029089951	0.275655454061	-0.000149242288703	-0.0645806621794	0.414242510662	0.689720289449	-0.0169647476283	0.037133969729	0.360340771286	0.0456621436216	0.429377250412	68.2739697566	5.40912143534	20.1771641896
9	5.63666046833	-5.99006868409	-4.59551426831	6.35272357457	4.8733052719	3.74331853422	-0.826448922231	-0.446876465541	0.726919497881	0.439722120339	0.63726983199	-1.32518728549	-0.0867573377922	0.573492694467	0.209150630398	0.825459497761	0.0301896379081	0.00800734535084	0.718652185756	0.00257129098244	0.907181176875	84.5437712972	3.44637080372	21.694314063
10	4.54968686883	-6.36869406475	4.8167033528	8.946087015	-6.80570969783	5.15605052435	-0.40635448402	-0.191527959229	1.2532016016	1.61176223598	-0.358428920877	-1.20534385315	-1.59320237624	0.917631443374	0.825758416973	1.01566375268	-0.222751227579	-0.0598369587342	0.629854367891	-7.21523239295E-5	0.731230566899	74.8311541716	17.5501489311	17.66380824
11	9.61427516232	2.01505335587	0.63035120117	7.87781269601	-3.39931126652	8.73765268833	-0.233296149241	1.04673036812	0.24917761537	-1.37636219939	-0.0202746544513	-0.118888448712	0.908213406938	0.619522019004	0.220960824646	1.21053597722	-0.0870362664503	-0.00232111157038	0.64858046046	0.12821528846	0.475257530752	68.4818960451	18.1353106255	2.74194688089
12	6.50680607802	-0.500513153409	-5.08659688514	6.49855851994	-4.65230820251	7.97739066022	-1.02264175592	1.79427897958	-1.43709950615	-1.96227029429	0.693634436057	0.88116249023	0.884633936948	-0.45768720137	0.157506200211	1.49290283136	-0.271785287982	-0.297611596926	0.759000344074	-0.0758349866786	0.744873764662	56.059040283	4.73353502443	1.2641824151
13	9.56846043837	1.49296513595	-0.719464423372	7.33818451348	-0.390722314856	6.29690973694	-0.135897592475	0.756987322823	-0.374015846117	-1.87235083865	1.32686301004	0.51222965672	1.17767818032	-1.22689057254	-1.25477689821	1.22173090419	-0.449980398998	-0.546958658085	1.04828948179	0.584599969259	1.69432056908	41.4854346529	-3.65480580745	8.67430875326
14	4.42354471772	5.61234685434	-4.00341942657	8.56014546886	-4.00309025979	4.39359233461	0.0703192823178	0.386320718451	-0.275768120048	-0.535101664827	0.706213953037	1.93612922406	-0.247360416951	-0.785242377783	-0.764572626246	1.10159846649	-0.248030569283	-0.460290391356	0.797537579398	0.386683852566	1.29998750016	47.8814317933	9.09516863617	6.67841192698
15	2.81430334034	-1.5351700687	1.96599769242	4.20826106684	-5.90083929123	9.18027261543	-0.213084577072	-0.108795553551	-0.281236277504	0.0672017417905	0.570033386387	0.419366143247	1.22569371283	-1.0065097642	-0.460738257683	0.985818322388	-0.128783195591	0.0406470924438	0.580206342138	0.00885980167729	0.469270907651	62.8489445035	20.1757233074	15.0476779127
16	6.49581356165	-2.411348031	3.64353878868	9.88438117487	-2.12423472129	2.13711134343	-0.403943442513	0.100457479839	1.28169464629	0.69604406582	0.0314530809599	-0.148979674767	-0.574270617018	-0.227006617927	0.427788309999	0.778821876703	0.0233554526128	0.0725274035974	0.343904792037	-0.139956042711	0.534533068562	69.1910941425	3.86888816238	28.488185367
17	2.00043287321	0.195418295031	0.35548028069	4.97101370482	-1.45333501527	7.23109162265	0.969325028981	-0.488671012683	1.12428305523	-0.181176595359	-0.640735849636	-2.45610745001	-0.732917120683	2.81068434283	0.518430456731	0.744264764384	-0.0530210981965	0.155582663221	0.632056823918	0.0569251635153	0.788532507364	77.1952512451	-5.08889042589	30.5287225881
18	4.89907753207	-4.81560777616	-4.03841446779	4.76557613334	3.61211442928	9.37930652198	-0.378566513948	-0.158692971824	0.089974796641	1.24668491965	-0.329929190321	0.597817205102	-1.77193322013	0.67270140962	0.842654470111	0.714777983121	-0.045436295701	0.0708542801659	0.478258341248	-0.0446556774538	0.35403180349	69.8247172217	0.743604744194	32.6195686551
19	1.21565591868	1.12163973326	0.583575749511	2.48160174679	2.22344556965	3.08831445116	-0.239942086296	0.408438499664	0.776412735661	0.150829987831	0.552416763947	1.58053880879	-1.26313957718	-0.989382598271	-0.22387428115	0.859506093444	0.121527270411	-0.0178378758775	1.02528699377	0.338354301316	1.29160481921	48.3697652223	2.79042006331	27.0587534714
20	4.52429255588	-0.966709470392	-3.51849266674	3.1771617491	-0.412561139945	3.18393556392	0.207786135575	0.464907675157	-0.159062508153	-1.19642749664	0.534326527162	0.860764199528	1.11453465474	-1.00380202062	-0.744327322011	0.691871091643	-0.201040737188	-0.565843561031	1.21001212163	0.189560645679	1.58675285859	33.986288593	-7.39424501724	2.44050673024
21	6.86036477293	-0.534394720875	3.39190956378	6.79547066081	1.03294586062	2.28656277744	-0.777514570433	0.453641202899	0.786284695206	-0.627408581742	1.01113750417	2.0645099274	-0.532119916797	-0.514790813264	-0.170084349826	0.67677412748	-0.167822155269	-0.1464246037	0.805963281925	0.404104957267	1.36073752628	40.3173328131	-9.99203396273	20.7620881228
22	4.52447604051	3.86028182557	3.02498847693	3.60948492092	2.37648805932	2.56561530593	-0.149805973113	0.424508801359	0.152158095853	-0.491339153115	0.0718492021506	1.81124782867	0.0399192664969	0.242258300443	-0.0133676736641	0.556537983968	-0.0182418460784	-0.0511303893665	0.509711684125	0.0768377655626	0.764619238423	48.5995565657	-15.6431509873	24.1142606659
23	8.62288613342	7.80871524754	5.37462928682	7.90561521897	6.30349919353	5.98330025664	-0.198908267071	-0.545040165661	-1.10693379212	-0.651804898574	0.0192749275563	-2.61905331641	-0.126994543403	-0.421568477553	0.169505007947	2.11064243749	-0.0834368745826	-0.557117187186	1.20938042944	0.0520490804784	1.74125558347	43.7780646153	-27.5365397249	12.1073898259
24	7.11066811254	-1.05741678406	-1.9285892242	3.86513078864	4.67242606703	5.74745644953	0.217762769211	0.724453205172	0.641666864347	-2.06382540291	0.810079019236	0.286802826767	-0.195805599946	0.180572477287	-0.825217480263	1.24669075677	-0.370365722582	-0.422073875295	0.834711171393	0.362145063464	0.900784742111	47.4563962446	-13.1792466874	14.1573541212
25	6.48408380556	4.08949895036	-3.54622720952	4.96106669632	2.21727686451	2.00199344445	0.778012085801	-0.231805424078	0.803226043741	-0.728817383646	-0.572505413435	0.522257892669	-0.944852139912	0.340233602515	-0.120637903972	0.520512218478	-0.0659235241103	-0.146085186911	0.632047496499	0.264184042654	1.65581420481	44.9804699418	-4.24226080824	19.9622456117
26	2.95927292088	-0.853588815843	-1.65345623565	0.341168893079	0.0437184450365	2.93477934386	-0.875483555336	1.89796611981	-0.106678785022	-2.08296131725	1.31977405459	0.859186290276	0.488068111794	-0.693215584825	-0.434993834707	1.30266901347	-0.62026546026	-0.407045485015	1.25999444872	0.411027140024	1.25775321896	42.6060169142	-14.4412044209	10.4103567311
27	7.94248059115	-1.18531813529	6.25404053959	0.50721286212	-0.384715026622	5.83780261742	-0.132937859385	0.0327148689099	-0.474122999867	-2.11900048041	1.24997822833	1.1388049603	2.53447182121	-2.84587634843	-1.11572398544	1.51682798478	-0.572149985535	-0.49871926016	1.1139252698	0.224424281603	1.27937886952	34.4301383111	-21.897760752	13.4290491325
28	3.27831706151	2.3110015073	-4.3210699706	3.44018760834	-4.50963944914	6.95760043471	-0.236602239771	0.822909105891	-0.0291625566524	-0.544677876364	0.541857496039	-0.197548332388	-0.26845677777	-0.567506735608	-0.319566369177	0.650942469586	-0.0796628337234	0.0946027870789	0.334515289234	-0.0356461435041	0.395062072885	58.064704192	-20.3923914021	24.6977151655
29	4.28245008251	3.64157984466	-3.74770099396	5.15293098464	-2.37298492403	3.6057756314	-0.891491184978	0.627162266886	0.122565026652	-0.943824492686	0.233740948507	0.784820638797	-0.0220677748617	-0.41659657555	0.730995821229	0.547159217773	-0.0231095775832	-0.0296903470622	0.311455399999	0.0113278405761	0.549381446971	63.5590984229	-4.32393025753	24.4126432275
30	1.94694353903	2.23311688694	-0.352364009177	8.95036475712	-0.0635887572359	9.76327641242	-0.666266368048	-0.375593161258	-0.101426773143	2.41789058635	0.215559539775	0.608423581307	-0.449040911251	-0.755095641298	0.566304555944	0.9168410617	0.20758330619	0.172877398512	0.555614350818	-0.131539175024	0.719526350409	58.1886138719	-5.48481086409	33.7645696952
31	2.50067268336	2.07925144614	0.971431099852	2.35959649756	0.0318472929682	9.1695857076	0.641296832461	-1.22134488192	0.262354729177	1.31782363927	-0.421800620987	0.475437826055	0.918291716734	-0.14054819662	-0.292485888629	0.639978989376	-0.0474307752794	0.0855313114817	0.376839668225	-0.0353329133815	0.438883350188	58.6450741665	-15.7368875902	33.4320330183
32	3.7275762168	-5.0257942307	0.125970012496	8.00174727441	-3.20661091298	7.53253464484	0.643677108848	0.145373304892	0.197862441088	1.03310339873	-0.123965832133	3.16305504162	-0.394633172932	-1.12928554826	-0.667984807983	0.585844668773	-0.0952704072415	0.267646088083	0.574223970615	0.0272175371278	1.25145714195	40.8622938913	-17.884623325	30.6798579132
33	1.39805114743	-2.13076606255	3.12929423257	4.45802375052	-4.09704512612	7.38253742772	-0.360174876679	1.63525351285	0.486350205449	-0.718287135456	1.05983804682	1.86000828251	-0.0257783128661	-0.634696095939	-0.52808174031	0.929702536166	-0.517530147497	-0.43637720959	1.27575678906	0.481262356118	1.51286937259	34.9167522191	-10.3443315782	13.6390333951
34	9.71966023204	2.20802456894	-0.915398680402	7.37247784863	-1.26605199813	8.89016260144	0.375046448234	-0.797745176783	1.16509997978	1.79163432892	-0.602970952573	-0.899622454956	-0.651492118774	0.409195072553	0.244415493872	0.522193556497	-0.20684350019	-0.0433106297438	0.987649169123	-0.174473744178	0.69997722569	89.4426684972	-11.8856215992	20.0664943864
35	3.47273607959	0.272425741899	-0.785847758299	6.8005389079	1.42707146137	4.54960419886	0.248814360584	-0.704981732531	0.0395575332566	-0.444140512462	-0.346327091543	-0.315273294243	-0.0697683041063	1.07942414386	-0.0161662205266	0.343909434786	-0.0982632858428	0.0414337669648	0.648131336048	-0.0277129728554	0.297459832564	83.4877856713	-28.837823441	17.9315180534
36	9.01896231751	5.77446973546	-2.08258189014	6.56802915833	-6.00076466457	8.07987156371	-1.21213025771	-1.02138402917	-0.240669067395	1.47936526219	-0.456160073716	-0.201301142552	-0.499010202809	1.18031877727	0.742666985498	0.72188575007	0.0255524175413	0.0986248500896	0.633989046743	-0.211235375226	0.503417518697	72.5708541998	-16.936742188	26.9189778875
37	8.02222401209	0.561717234949	-0.0650874814437	3.58454974758	-3.2666667039	3.03073534215	0.110341062503	0.570970258879	0.074713623583	-1.50636155762	0.281539490255	0.510834800704	-0.475435752583	0.446111637997	-0.457834680014	0.617601197098	-0.0617982237884	0.00833253120778	0.254296997543	-0.0226530498797	0.324294740617	74.1749445273	-29.7117039643	6.98053364953
38	3.17089962247	0.267195388728	1.85546427431	5.55982180523	4.05231799726	3.8297588994	-1.41885713947	2.91076439584	-2.11145147374	-2.48313701795	0.121330469371	-1.94466869399	1.59197925625	0.806806562902	0.787443287383	1.41118237255	0.136308835434	0.128982645395	0.93356718485	-0.149564967816	0.804409895816	71.9691467591	-35.9138610278	-7.81438143283
39	2.83666071269	0.618735943765	-0.683239049863	4.19639386474	1.95480915997	6.4089928375	0.123822656344	-0.25717969669	0.0253586597464	-0.0493236432408	-0.186998289389	0.350541776881	0.337213344072	-0.385757497179	0.0794592000883	0.279272657321	-0.0434448737311	-0.0170171731974	0.282748731896	-0.0289628350912	0.237518117382	66.0430864323	-35.0569800612	11.9862132048
40	2.26026008179	-0.424769468488	-0.648232757306	5.57475666986	-4.30867516623	6.83152936818	0.126766774564	0.443648503462	0.039381515744	-0.967788326659	0.149907609201	1.17101390076	0.13816323927	-1.76916263197	-0.246353179687	0.739237811673	0.00406713518083	-0.209768029974	0.794330689426	-0.08756131935	0.496773605665	56.1070416718	-37.2543482114	-2.4788974478
41	0.0151572243037	-0.275165303941	0.283710768333	3.93863144222	-4.05831467367	4.18840284837	0.192901119391	0.468478322485	1.90559940727	-1.91864839225	0.400249270883	1.31312695897	-1.69358987758	-0.0976539943089	-0.535351419823	1.56890992632	0.104855043927	-0.0997099582073	0.924041573956	0.0696580485766	1.0518355926	65.2012729826	-24.8187951856	-7.56313975359
42	2.39771573	2.19887163472	-2.80696143493	4.64126326537	-6.14083908041	8.2270486724	-0.189198082306	0.407242146023	0.424352229631	0.230928390081	0.678385814842	0.357429990278	-1.0372015718	-0.552879697071	-0.264064396557	1.21133636043	-0.0470755572693	-0.059613031626	0.748576321689	-0.111541101328	0.471365874621	62.7981401214	-40.9530887927	-8.82159464469
43	5.29321875537	3.06472125157	1.43331972093	8.70895978987	5.09660888785	5.44775340303	-0.0697039145905	0.361777264164	-0.420519191334	-0.570108138374	0.0439412795315	-0.143177165551	0.143400204395	0.196761682201	-0.0389723442662	0.445547718462	0.0450113759057	-0.00519152946119	0.335747961514	0.00467297187698	0.221865258573	75.1819006327	-39.1009101277	5.69229910817
44	6.87115218574	-2.00330965624	0.27855066702	3.25638910048	-2.58919994433	2.31531498904	0.143745574203	-1.24299177256	0.0256459000159	1.34477762528	0.113602752182	-0.399318397811	0.163150441674	0.748052463732	-0.212187051945	0.416933739468	-0.0589570930831	0.0158555641753	0.672868975548	0.0093849668729	0.289865100746	78.8601515422	-35.2009445186	23.8474648977
45	4.35922880875	0.210986385266	1.34149608142	7.95372857658	-5.76689714835	4.67847732063	0.159600272511	0.682776807316	-0.396300853204	-1.11875141729	-0.0654289221492	-0.434892248635	1.21529576575	1.34365519025	0.177439597239	1.12041959996	-0.0379489070141	0.114963991838	1.13855913277	-0.0285630825913	0.536580229191	80.3810897156	-39.6310994636	-0.662240745556
46	6.67503594506	4.04240145073	3.21326609913	2.67974144594	2.70580007431	9.90700070712	-1.13968285124	1.43659123584	0.195664636244	-1.15116416729	1.54052322665	1.71312935564	-0.369217379175	-0.732658841944	-0.57063012058	0.954034671649	-0.145521153402	-0.118373464266	0.758050359789	0.230470177228	0.807897698857	77.0053018361	-19.4947863067	-16.7086293142
47	2.08213469494	3.31483014445	-3.26486721032	6.26601155874	-6.06580850944	5.86605454167	0.199149780858	-1.53912530707	0.57711324833	-0.798932270364	-1.21566669977	-1.93004029746	0.236404064865	2.38354437493	1.00918407889	0.536901522131	0.059795772488	0.126573070908	0.823658487044	0.0451514149131	0.648193065824	92.2564876722	-17.8471710399	-5.46657343632
48	4.88266521517	-1.36364011295	0.218507470648	5.76601918973	-5.54409487439	9.12871097727	0.234315038285	-0.0769602074477	0.3935687049	0.0374093025076	-0.00823003647882	0.27738209818	-0.607070190125	0.218540494462	-0.189369152695	0.481913035647	0.016167987653	0.0766127262944	0.341978160608	0.00220456437735	0.39333503562	86.9813890444	-14.4769830631	-1.68574389296
49	2.5591165905	-1.29063609345	1.0889243631	6.67485341335	-5.61225842521	4.70647035338	0.709965431582	0.588057864168	1.88478509045	0.608847886546	0.778080708147	1.12593735663	-2.21480837213	-0.944409896008	-1.49626335104	1.11832067082	0.0676535489107	0.304931662421	0.619096544619	0.218943484536	0.81264136762	78.4451020757	-1.53546829438	-9.14878615909
50	0.25999729407	-0.953312047017	0.550346935881	4.79570113974	-1.834684085	1.14020255028	-0.0727292728665	0.625364248872	0.544209717205	0.563270161988	1.03677504527	3.14976571315	-0.488505853021	-1.16138920685	-0.668664234405	0.894668305313	0.365090989241	0.175210548078	0.987874254796	0.80653284168	1.7064681471	72.7670200069	-4.16461733233	-14.2281963172
51	2.01990960902	1.29571905895	0.101559271396	3.79440684104	-2.74201496491	5.90237844831	0.24908279702	0.403687124069	-0.283393971524	-0.437517014568	0.140898170077	0.59777777868	0.283853737383	-0.0275167129025	-0.271406716616	0.552324712753	0.0517464064438	0.070617574144	0.315913626843	0.0177103383768	0.436552071541	81.912854612	-21.3073069926	-5.20000868886
52	2.50993467879	4.13776226977	0.555844958645	9.1685484445	-0.599098544643	2.16501529272	0.187392021726	1.14266124328	0.648746058516	-0.0968998921951	0.438879030945	0.555805942956	-0.66840769444	0.107823548328	-0.633985957278	1.09177572132	0.135292227785	0.0844950789344	0.799867414636	0.251696427172	0.67311967701	81.804626211	-5.9578627367	-17.3065075902
53	6.35741276096	2.83265603227	-1.79602177931	4.89192855172	-5.13930686471	5.71296815657	-0.227813948684	0.324191460067	0.935399259092	0.431254376155	0.240633529797	-0.568694891912	-3.1447673262	-0.171464168048	-0.0556284894321	1.2517003929	-0.203774428057	0.0533444620987	0.536136606299	-0.0716841445964	0.716181872314	87.2812518795	-1.64615931842	1.01204830894
54	3.50898066165	4.4394428533	-4.40988743297	5.63067566322	-5.64443449755	8.51832639298	0.358896225863	0.385408092647	0.408266039993	0.000349325243797	-0.582387089987	1.71655375484	-0.663311689767	-1.0516836139	0.22523236484	0.493314909388	-0.0179879511323	0.114469247237	0.462171387262	-0.185376197492	0.626033444434	77.7766355035	-10.2272402849	13.904515861
55	7.24058800197	3.63648130965	0.123527902643	6.41591391955	-2.59020158569	9.31195036503	0.215311192335	-0.147832183318	0.420187307509	-0.372724056633	-0.28259115251	0.00261233408739	-0.141262753651	0.288483732026	0.0501907121301	0.368032282952	-0.0251447717581	0.0198990481434	0.315293507229	-0.0351822782824	0.321246278905	80.8343457738	-20.017705374	9.17384994171
56	4.15777847084	2.66129091216	-2.14061150023	3.47070279496	0.561514630861	3.22331737853	0.46916624097	-0.381098790118	0.337725224383	-0.0362112389113	-0.415383796436	0.098510608759	-0.593251737175	1.01038916711	0.0783259161986	0.427835281069	-0.135279715465	0.0758764679635	0.548536135978	-0.0672535876085	0.498936161434	92.3629086442	-11.8677047863	6.81877420574
57	2.80142541148	0.736873636681	2.53604313625	6.77934300472	1.34408456287	2.3910398523	0.422158013428	1.06298851951	-0.297974519783	-0.562676051319	0.251556397773	-0.0499356464071	0.917021984454	2.10686829366	-0.801654022493	0.784062818945	0.0377491476543	0.184716285152	0.815608568654	0.0291767839643	0.619075793517	90.8330936551	-11.3201623897	-14.7022383151

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'E' and (resid -2 through 7 )	E	A	-2 - 7	1 - 10
2	2	chain 'E' and (resid 8 through 13 )	E	A	8 - 13	11 - 16
3	3	chain 'E' and (resid 14 through 21 )	E	A	14 - 21	17 - 24
4	4	chain 'E' and (resid 22 through 32 )	E	A	22 - 32	25 - 35
5	5	chain 'E' and (resid 33 through 50 )	E	A	33 - 50	36 - 53
6	6	chain 'E' and (resid 51 through 63 )	E	A	51 - 63	54 - 66
7	7	chain 'E' and (resid 64 through 69 )	E	A	64 - 69	67 - 72
8	8	chain 'E' and (resid 70 through 77 )	E	A	70 - 77	73 - 80
9	9	chain 'E' and (resid 78 through 90 )	E	A	78 - 90	81 - 93
10	10	chain 'E' and (resid 91 through 101 )	E	A	91 - 101	94 - 104
11	11	chain 'E' and (resid 102 through 109 )	E	A	102 - 109	105 - 112
12	12	chain 'E' and (resid 110 through 125 )	E	A	110 - 125	113 - 128
13	13	chain 'E' and (resid 126 through 140 )	E	A	126 - 140	129 - 143
14	14	chain 'E' and (resid 141 through 160 )	E	A	141 - 160	144 - 163
15	15	chain 'E' and (resid 161 through 178 )	E	A	161 - 178	164 - 181
16	16	chain 'E' and (resid 179 through 184 )	E	A	179 - 184	182 - 187
17	17	chain 'E' and (resid 185 through 188 )	E	A	185 - 188	188 - 191
18	18	chain 'E' and (resid 189 through 192 )	E	A	189 - 192	192 - 195
19	19	chain 'E' and (resid 193 through 206 )	E	A	193 - 206	196 - 209
20	20	chain 'E' and (resid 207 through 217 )	E	A	207 - 217	210 - 220
21	21	chain 'E' and (resid 222 through 234 )	E	A	222 - 234	221 - 233
22	22	chain 'E' and (resid 235 through 250 )	E	A	235 - 250	234 - 249
23	23	chain 'E' and (resid 251 through 264 )	E	A	251 - 264	250 - 263
24	24	chain 'E' and (resid 269 through 276 )	E	A	269 - 276	264 - 271
25	25	chain 'E' and (resid 277 through 280 )	E	A	277 - 280	272 - 275
26	26	chain 'E' and (resid 281 through 286 )	E	A	281 - 286	276 - 281
27	27	chain 'E' and (resid 290 through 308 )	E	A	290 - 308	282 - 300
28	28	chain 'E' and (resid 309 through 330 )	E	A	309 - 330	301 - 322
29	29	chain 'E' and (resid 331 through 341 )	E	A	331 - 341	323 - 333
30	30	chain 'E' and (resid 342 through 346 )	E	A	342 - 346	334 - 338
31	31	chain 'E' and (resid 347 through 359 )	E	A	347 - 359	339 - 351
32	32	chain 'E' and (resid 360 through 369 )	E	A	360 - 369	352 - 361
33	33	chain 'E' and (resid 370 through 378 )	E	A	370 - 378	362 - 370
34	34	chain 'F' and (resid 2 through 14 )	F	B	2 - 14	1 - 13
35	35	chain 'F' and (resid 15 through 29 )	F	B	15 - 29	14 - 28
36	36	chain 'F' and (resid 30 through 34 )	F	B	30 - 34	29 - 33
37	37	chain 'F' and (resid 35 through 46 )	F	B	35 - 46	34 - 45
38	38	chain 'F' and (resid 47 through 51 )	F	B	47 - 51	46 - 50
39	39	chain 'F' and (resid 52 through 117 )	F	B	52 - 117	51 - 116
40	40	chain 'F' and (resid 118 through 133 )	F	B	118 - 133	117 - 132
41	41	chain 'F' and (resid 145 through 153 )	F	B	145 - 153	133 - 141
42	42	chain 'F' and (resid 154 through 164 )	F	B	154 - 164	142 - 152
43	43	chain 'F' and (resid 165 through 186 )	F	B	165 - 186	153 - 174
44	44	chain 'F' and (resid 187 through 200 )	F	B	187 - 200	175 - 188
45	45	chain 'F' and (resid 201 through 215 )	F	B	201 - 215	189 - 203
46	46	chain 'F' and (resid 221 through 227 )	F	B	221 - 227	204 - 210
47	47	chain 'F' and (resid 228 through 232 )	F	B	228 - 232	211 - 215
48	48	chain 'F' and (resid 233 through 243 )	F	B	233 - 243	216 - 226
49	49	chain 'F' and (resid 244 through 254 )	F	B	244 - 254	227 - 237
50	50	chain 'F' and (resid 255 through 260 )	F	B	255 - 260	238 - 243
51	51	chain 'F' and (resid 261 through 274 )	F	B	261 - 274	244 - 257
52	52	chain 'F' and (resid 275 through 294 )	F	B	275 - 294	258 - 277
53	53	chain 'F' and (resid 295 through 309 )	F	B	295 - 309	278 - 292
54	54	chain 'F' and (resid 310 through 319 )	F	B	310 - 319	293 - 302
55	55	chain 'F' and (resid 320 through 334 )	F	B	320 - 334	303 - 317
56	56	chain 'F' and (resid 335 through 347 )	F	B	335 - 347	318 - 330
57	57	chain 'F' and (resid 348 through 364 )	F	B	348 - 364	331 - 347

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